CID 288010

3-methylbenzenesulfonyl fluoride

Structural Information

Molecular Formula
C7H7FO2S
SMILES
CC1=CC(=CC=C1)S(=O)(=O)F
InChI
InChI=1S/C7H7FO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3
InChIKey
FLCUZUIABCLFMQ-UHFFFAOYSA-N
Compound name
3-methylbenzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

174.01508 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.02236 129.2
[M+Na]+ 197.00430 139.4
[M-H]- 173.00780 132.5
[M+NH4]+ 192.04890 150.3
[M+K]+ 212.97824 136.8
[M+H-H2O]+ 157.01234 123.5
[M+HCOO]- 219.01328 147.4
[M+CH3COO]- 233.02893 175.7
[M+Na-2H]- 194.98975 134.5
[M]+ 174.01453 130.8
[M]- 174.01563 130.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe